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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL942
CHEMBL942
Compound Name BISACODYL
ChEMBL Synonyms CORRECTOL TABLETS, CAPLETS | SK-BISACODYL | DULCODOS | THERALAX | BIOLAX | FEEN-A-MINT TABLETS | BISACODYL | ENTROLAX | DULCOLAX
Max Phase 4 (Approved)
Trade Names DULCODOS | SK-BISACODYL | THERALAX | CORRECTOL TABLETS, CAPLETS | DULCOLAX | ENTROLAX | BIOLAX | FEEN-A-MINT TABLETS
Molecular Formula C22H19NO4

Additional synonyms for CHEMBL942 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3
Standard InChI InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3- ...
Download InChI
Standard InChI Key KHOITXIGCFIULA-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL942

Molecule Features

CHEMBL942 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ConstipationD003248HP:0002019constipation4ClinicalTrials
DailyMed

Clinical Data

ClinicalTrials.gov BISACODYL
The Cochrane Collaboration BISACODYL

Metabolites for CHEMBL942

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Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL942. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.338
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.268

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.492
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.374
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.329
CHEMBL3423 Methionine aminopeptidase Escherichia coli K-12 0.265
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.212

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
361.4 361.1314 4.11 5 65.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.69 3.45 3.45 3 27 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL942. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AG - Enemas
A06AG02 - bisacodyl

A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AB - Contact laxatives
A06AB52 - bisacodyl, combinations

A - ALIMENTARY TRACT AND METABOLISM
A06 - DRUGS FOR CONSTIPATION
A06A - DRUGS FOR CONSTIPATION
A06AB - Contact laxatives
A06AB02 - bisacodyl

ChemSpider ChemSpider:KHOITXIGCFIULA-UHFFFAOYSA-N
DailyMed bisacodyl
PubChem SID: 104171309 SID: 11112427 SID: 124882357 SID: 144204023 SID: 144207536 SID: 170464843 SID: 17389548 SID: 26747020 SID: 26747021 SID: 487150 SID: 50100436 SID: 855868
Wikipedia Bisacodyl

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL942



ACToR 603-50-9
BindingDB 61400
ChEBI 3125
ChemicalBook CB2233693
DrugBank DB09020
DrugCentral 375
eMolecules 534933
EPA CompTox Dashboard DTXSID1022681
FDA SRS 10X0709Y6I
IBM Patent System 110AF1D7EB4D4A8D04A591D99AA02774
LINCS LSM-2883
Mcule MCULE-8607347748
MolPort MolPort-002-045-454
Nikkaji J3.307C
PubChem 2391
PubChem: Thomson Pharma 14876844
Selleck bisacodyl
SureChEMBL SCHEMBL21044
ZINC ZINC000003830321

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/KHOITXIGCFIULA-UHFFFAOYSA-N spacer
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